(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C22H18F6N6O — CID 89182271

IUPAC(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OC(F)(F)F)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C22H18F6N6O/c23-21(24,25)19(33-9-8-14(29)11-33)13-5-7-17-31-32-20(34(17)10-13)15-6-4-12-2-1-3-16(18(12)30-15)35-22(26,27)28/h1-7,10,14,19H,8-9,11,29H2/t14-,19+/m0/s1
InChIKeyYUGZXKAFQSXLKW-IFXJQAMLSA-N
MW496.42 g/mol
LogP4.48
Rot. Bonds4

About (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 89182271) has the molecular formula C22H18F6N6O and a molecular weight of 496.42 g/mol. Its IUPAC name is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID89182271
Molecular FormulaC22H18F6N6O
Molecular Weight496.42 g/mol
Exact Mass496.14
IUPAC Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OC(F)(F)F)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C22H18F6N6O/c23-21(24,25)19(33-9-8-14(29)11-33)13-5-7-17-31-32-20(34(17)10-13)15-6-4-12-2-1-3-16(18(12)30-15)35-22(26,27)28/h1-7,10,14,19H,8-9,11,29H2/t14-,19+/m0/s1
InChIKeyYUGZXKAFQSXLKW-IFXJQAMLSA-N
XLogP4.48
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine with MolForge

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Related Compounds

2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride
CID 86707530
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 71004959
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 71004932
2-[6-[1-(3-aminopyrrolidin-1-yl)-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-8-carbonitrile
CID 123741728
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 70984386
formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 118510373
3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol
CID 71004890
2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-8-yl]oxyethanol
CID 71004839
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(2-methoxyethoxy)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 70984768
(2R)-2-[2-[6-[(1R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-8-yl]oxypropan-1-ol
CID 142767735
2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol
CID 123275107
[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid
CID 70984024

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 89182271) is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is N[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OC(F)(F)F)c5n4)n3c2)C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is YUGZXKAFQSXLKW-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H18F6N6O/c23-21(24,25)19(33-9-8-14(29)11-33)13-5-7-17-31-32-20(34(17)10-13)15-6-4-12-2-1-3-16(18(12)30-15)35-22(26,27)28/h1-7,10,14,19H,8-9,11,29H2/t14-,19+/m0/s1.
What are the key properties of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 496.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 89182271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).